SCHEMBL221095

SCHEMBL221095

CCOc1cc(OCCN(C)Cc2ccccc2)ccc1-c1cccc(N)n1

nearest known ligand 0.52

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.52
NOS3 P29474 7/20 0.48
NOS1 P29475 7/20 0.48
NOS2 P35228 5/20 0.48
ATM Q13315 1/20 0.45
HTR1D P28221 1/20 0.45
HTR1B P28222 1/20 0.45
KCNH2 Q12809 1/20 0.44
MCHR1 Q99705 1/20 0.44
KDM4E B2RXH2 1/20 0.43
ALDH1A1 P00352 1/20 0.43
SLC6A2 P23975 1/20 0.42
CACNA2D1 P54289 1/20 0.42
BCHE P06276 1/20 0.42
ACHE P22303 1/20 0.42
MAOB P27338 1/20 0.42

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL4288647 0.93 NOS3 (0.50) TSHRNOS3NOS1NOS2ATM
SCHEMBL218644 0.91 NOS1 (0.55) TSHRNOS3NOS1NOS2ATM
SCHEMBL5572412 0.90 TSHR (0.50) TSHRNOS3NOS1NOS2ATM
SCHEMBL221454 0.88 NOS1 (0.47) TSHRNOS3NOS1NOS2ATM
SCHEMBL221420 0.87 NOS1 (0.48) TSHRNOS3NOS1NOS2HTR1D
SCHEMBL220285 0.86 NOS1 (0.61) NOS3NOS1NOS2
SCHEMBL5572417 0.85 TSHR (0.48) TSHRATMHTR1DHTR1BKCNH2
SCHEMBL4752587 0.83 BCHE (0.44) NOS3NOS1NOS2KCNH2MCHR1
SCHEMBL220626 0.80 TSHR (0.49) TSHRNOS3NOS1NOS2ATM
SCHEMBL4752586 0.80 CHRNA7 (0.46) NOS3NOS1NOS2KDM4EALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 77 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors PFIZER INC 2004-11-18 US claimed
JP-2003523941-A 2003-08-12 JP claimed
US-20030045449-A1 Pharmaceutical combinations for the treatment of neurodegenerative diseases PFIZER, INC. 2003-03-06 US claimed
EP-1178784-A1 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS Pfizer Products Inc. (US) 2002-02-13 EP claimed
WO-2000071107-A2 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS PFIZER PRODUCTS INC. (US) 2000-11-30 WO claimed
US-10485814-B2 Nicotinamide riboside analogs and pharmaceutical compositions and uses thereof GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED (GB) 2019-11-26 US disclosed
US-10316054-B2 Preparation and use of crystalline beta-D-nicotinamide riboside GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED (GB) 2019-06-11 US disclosed
WO-2018033639-A1 LACTONE INTERMEDIATES OF NICOTINAMIDE RIBOSIDE AND NICOTINATE RIBOSIDE THE QUEEN'S UNIVERSITY OF BELFAST (GB) 2018-02-22 WO disclosed
US-20170204131-A1 PREPARATION AND USE OF CRYSTALLINE BETA-D-NICOTINAMIDE RIBOSIDE GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2017-07-20 US disclosed
US-20170189433-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2017-07-06 US disclosed
EP-3152220-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF Glaxosmithkline Intellectual Property (No. 2) Limited (GB) 2017-04-12 EP disclosed
EP-3149016-A1 PREPARATION AND USE OF CRYSTALLINE BETA-D-NICOTINAMIDE RIBOSIDE Glaxosmithkline Intellectual Property (No. 2) Limited (GB) 2017-04-05 EP disclosed
WO-2006094233-A1 N,N'-DICYCLIC ISOTHIOUREA SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-09-08 WO disclosed
WO-2006094236-A1 N-PHENYL BENZAMIDE DERIVATIVES AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-09-08 WO disclosed
WO-2006094209-A2 N-BENZIMIDAZOLYLALKYL-SUBSTITUTED AMIDE SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-09-08 WO disclosed
WO-2006076681-A2 NOVEL COMPOSITIONS FOR PREVENTING AND TREATING NEURODEGENERATIVE AND BLOOD COAGULATION DISORDERS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-07-20 WO disclosed
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors PFIZER INC 2004-11-18 US disclosed
US-20030162765-A1 Use in treatment and prevention of central nervous system and other disorders PFIZER INC. 2003-08-28 US disclosed
EP-1178784-A1 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS Pfizer Products Inc. (US) 2002-02-13 EP disclosed
WO-2000071107-A2 NEW PHARMACEUTICAL COMBINATIONS FOR NOS INHIBITORS PFIZER PRODUCTS INC. (US) 2000-11-30 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (7 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20170189433-A1 NICOTINAMIDE RIBOSIDE ANALOGS AND PHARMACEUTICAL COMPOSITIONS AND USES THEREOF NNT, CS, ME2 TSHR 2539/4885NOS3 1327/4885NOS1 1659/4885
US-20170204131-A1 PREPARATION AND USE OF CRYSTALLINE BETA-D-NICOTINAMIDE RIBOSIDE NNT, HADHB, NAMPT TSHR 3879/4885NOS3 2462/4885NOS1 1911/4885
US-20030045449-A1 Pharmaceutical combinations for the treatment of neurodegenerative diseases GRIN3A, GRIN1, CHRNA10 TSHR 719/4885NOS3 157/4885NOS1 110/4885
US-20040229911-A1 New pharmaceutical combinations for NOS inhibitors NOS1, NOS3, NPBWR1 TSHR 678/4885NOS3 2/4885NOS1 1/4885
US-10316054-B2 Preparation and use of crystalline beta-D-nicotinamide riboside NNT, HADHB, NAMPT TSHR 3879/4885NOS3 2462/4885NOS1 1911/4885
US-10485814-B2 Nicotinamide riboside analogs and pharmaceutical compositions and uses thereof NNT, CS, ME2 TSHR 2539/4885NOS3 1327/4885NOS1 1659/4885
US-20030162765-A1 Use in treatment and prevention of central nervous system and other disorders GRIN2C, GRIN2A, CNR2 TSHR 987/4885NOS3 2496/4885NOS1 2484/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.